Piperazine-1,4-diylbis((3-(benzo[d]oxazol-2-yl)phenyl)-methanone)

ID: ALA4750145

Chembl Id: CHEMBL4750145

PubChem CID: 121298759

Max Phase: Preclinical

Molecular Formula: C32H24N4O4

Molecular Weight: 528.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(-c2nc3ccccc3o2)c1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)c2)CC1

Standard InChI:  InChI=1S/C32H24N4O4/c37-31(23-9-5-7-21(19-23)29-33-25-11-1-3-13-27(25)39-29)35-15-17-36(18-16-35)32(38)24-10-6-8-22(20-24)30-34-26-12-2-4-14-28(26)40-30/h1-14,19-20H,15-18H2

Standard InChI Key:  DZHORZNGYPQCLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4750145

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 528.57

Molecular Weight (Monoisotopic): 528.1798

AlogP: 5.90

#Rotatable Bonds: 4

Polar Surface Area: 92.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.44

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.91

References

1. Carbo A,Gandour RD,Hontecillas R,Philipson N,Uren A,Bassaganya-Riera J.  (2016)  An N,N-Bis(benzimidazolylpicolinoyl)piperazine (BT-11): A Novel Lanthionine Synthetase C-Like 2-Based Therapeutic for Inflammatory Bowel Disease.,  59  (22.0): [PMID:27933891] [10.1021/acs.jmedchem.6b00412]

Source

Source(1):

• Scientific Literature